Computational/Theoretical Chemistry

Personnel

Our research comprises both general theoretical development and diverse computational applications of molecular quantum mechanics. Work in the Allen group ranges from the solution of chemical problems using computations as a tool of discovery, to the abstract development of theoretical formalisms and mathematical algorithms, to the programming…

The Douberly research group has made significant contributions to the development of spectroscopic techniques designed for the helium nanodroplet isolation method. They have employed this methodology to address a diverse set of fundamental problems in chemical physics. The low temperature (0.4 K) and rapid cooling associated with helium…

The Center for Computational Chemistry (previously known as the Center for Computational Quantum Chemistry) at the University of Georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to…

We are interested in organocatalytic reactions and methods (thioureas, oligopeptides), nanodiamonds (diamondoids) as building blocks and materials (e.g., organic electronics), matrix isolation of reactive intermediates (e.g., carbenes) and computational chemistry . Our group consists of scientists from the People's Republic of China, Germany,…

The Wheeler Group works to understand the effects that govern noncovalent interactions through the application of computational chemistry and to exploit these interactions in the design of more effective asymmetric catalysts, organic materials, and pharmaceuticals. A hallmark of their work is the emphasis on building predictive conceptual…

Dr. Woods's research examines the relationships between the conformations of carbohydrate molecules and biological recognition and activity, particularly the mechanisms involved in carbohydrate recognition in immunological events. Significant alterations in the biological activities of peptides and proteins often accompany the covalent…